GENERAL INFO

Title: 000063374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.304876735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 -0.0135 1.7160 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8035 -117.2161 -125.3673 7.3118 -8.7353 -7.1216

JOB |

Energies

Energy Value Units
SCF Done: -880.304898312 Eh
Zero-point correction 0.316413 Eh
Thermal correction to Energy 0.334465 Eh
Thermal correction to Enthalpy 0.335410 Eh
Thermal correction to Gibbs Free Energy 0.269279 Eh
Sum of electronic and zero-point Energies -879.988485 Eh
Sum of electronic and thermal Energies -879.970433 Eh
Sum of electronic and thermal Enthalpies -879.969489 Eh
Sum of electronic and thermal Free Energies -880.035619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1604 0.0009 1.6928 2.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6289 -117.6972 -126.2547 7.2963 8.4842 6.0220

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